4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline

C27H28F6N2O2 — CID 100990184

IUPAC4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCOc1cccc(C(OC)(c2ccc(N(C)CC(F)(F)F)cc2)c2ccc(N(C)CC(F)(F)F)cc2)c1
InChIInChI=1S/C27H28F6N2O2/c1-34(17-25(28,29)30)22-12-8-19(9-13-22)27(37-4,21-6-5-7-24(16-21)36-3)20-10-14-23(15-11-20)35(2)18-26(31,32)33/h5-16H,17-18H2,1-4H3
InChIKeyBRXFWVMUUALSKL-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.63
Rot. Bonds9

About 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline

4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 100990184) has the molecular formula C27H28F6N2O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID100990184
Molecular FormulaC27H28F6N2O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCOc1cccc(C(OC)(c2ccc(N(C)CC(F)(F)F)cc2)c2ccc(N(C)CC(F)(F)F)cc2)c1
InChIInChI=1S/C27H28F6N2O2/c1-34(17-25(28,29)30)22-12-8-19(9-13-22)27(37-4,21-6-5-7-24(16-21)36-3)20-10-14-23(15-11-20)35(2)18-26(31,32)33/h5-16H,17-18H2,1-4H3
InChIKeyBRXFWVMUUALSKL-UHFFFAOYSA-N
XLogP6.63
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[methoxy-(3-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 100990177
4-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257725
bis(3-methoxyphenyl)-(4-methylphenyl)methanol
CID 2758428
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methoxybenzene
CID 91442545
2,2-difluoro-2-(3-methoxyphenyl)acetaldehyde
CID 105441968
1-N-(3-methoxyphenyl)-1-N,2-dimethylpropane-1,2-diamine
CID 62003980
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
1-methoxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 176900068
3,4-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257757
2-N-ethyl-1-N-(3-methoxyphenyl)-1-N,2-dimethylpropane-1,2-diamine
CID 62836361
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619

Frequently Asked Questions

What is the IUPAC name of 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 100990184) is 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline is COc1cccc(C(OC)(c2ccc(N(C)CC(F)(F)F)cc2)c2ccc(N(C)CC(F)(F)F)cc2)c1.
What is the InChIKey of 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is BRXFWVMUUALSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O2/c1-34(17-25(28,29)30)22-12-8-19(9-13-22)27(37-4,21-6-5-7-24(16-21)36-3)20-10-14-23(15-11-20)35(2)18-26(31,32)33/h5-16H,17-18H2,1-4H3.
What are the key properties of 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 526.52 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxy-(3-methoxyphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 100990184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).